CID 5273032

Chembl28534

Structural Information

Molecular Formula
C20H23N3O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C4CC4
InChI
InChI=1S/C20H23N3O3/c1-12-9-16(19-21-20(26-23-19)15-6-7-15)10-13(2)18(12)24-8-4-5-17-11-14(3)22-25-17/h9-11,15H,4-8H2,1-3H3
InChIKey
SDNUNQZMNBLHPI-UHFFFAOYSA-N
Compound name
5-cyclopropyl-3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

353.17395 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.18123 186.0
[M+Na]+ 376.16317 198.3
[M-H]- 352.16667 197.8
[M+NH4]+ 371.20777 191.9
[M+K]+ 392.13711 194.3
[M+H-H2O]+ 336.17121 177.1
[M+HCOO]- 398.17215 207.3
[M+CH3COO]- 412.18780 197.6
[M+Na-2H]- 374.14862 185.6
[M]+ 353.17340 196.9
[M]- 353.17450 196.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe